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Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with Target = 'BET bromodomain 4 (BRD4)'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
BET bromodomain 4 (BRD4)


(Homo sapiens (Human))
BDBM205431
PNG
((6S+2S)-PEG1 (7))
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1/C43H42Cl2N10O5S2/c1-21-23(3)61-42-34(21)36(26-7-11-28(44)12-8-26)48-30(39-52-50-24(4)54(39)42)19-32(56)46-15-17-60-18-16-47-41(58)38-22(2)35-37(27-9-13-29(45)14-10-27)49-31(20-33(57)59-6)40-53-51-25(5)55(40)43(35)62-38/h7-14,30-31H,15-20H2,1-6H3,(H,46,56)(H,47,58)/t30-,31-/s2
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n/an/an/a 0.0130n/an/an/an/an/a



Dana-Farber Cancer Institute Inc



Assay Description
Refer to DiscoverX


Nat Chem Biol 12: 1089-1096 (2016)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
BET bromodomain 4 (BRD4)


(Homo sapiens (Human))
BDBM205429
PNG
( (R)-JQ1 (3) | US10407441, Compound (R)-JQ1 | US93...)
Show SMILES Cc1nnc2[C@@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1
Show InChI InChI=1/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/s2
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n/an/an/a 11n/an/an/an/an/a



Dana-Farber Cancer Institute Inc



Assay Description
Refer to DiscoverX


Nat Chem Biol 12: 1089-1096 (2016)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 Isoform C


(Homo sapiens (Human))
BDBM298350
PNG
(US10124009, Compound 5)
Show SMILES Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)OCCCCCCO)c1nnc(C)n-21)c1ccc(Cl)cc1
Show InChI InChI=1/C25H29ClN4O3S/c1-15-16(2)34-25-22(15)23(18-8-10-19(26)11-9-18)27-20(24-29-28-17(3)30(24)25)14-21(32)33-13-7-5-4-6-12-31/h8-11,20,31H,4-7,12-14H2,1-3H3/t20-/s2
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US Patent
n/an/an/a 400n/an/an/an/an/a



Tensha Therapeutics, Inc.

US Patent




US Patent US10124009 (2018)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q26975MC
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 Isoform C


(Homo sapiens (Human))
BDBM298348
PNG
(US10124009, Compound 3)
Show SMILES Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)OCCO)c1nnc(C)n-21)c1ccc(Cl)cc1
Show InChI InChI=1/C21H21ClN4O3S/c1-11-12(2)30-21-18(11)19(14-4-6-15(22)7-5-14)23-16(10-17(28)29-9-8-27)20-25-24-13(3)26(20)21/h4-7,16,27H,8-10H2,1-3H3/t16-/s2
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n/an/an/a 1.20E+3n/an/an/an/an/a



Tensha Therapeutics, Inc.

US Patent




US Patent US10124009 (2018)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q26975MC
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 Isoform C


(Homo sapiens (Human))
BDBM298349
PNG
(US10124009, Compound 4)
Show SMILES Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)OCCCO)c1nnc(C)n-21)c1ccc(Cl)cc1
Show InChI InChI=1/C22H23ClN4O3S/c1-12-13(2)31-22-19(12)20(15-5-7-16(23)8-6-15)24-17(11-18(29)30-10-4-9-28)21-26-25-14(3)27(21)22/h5-8,17,28H,4,9-11H2,1-3H3/t17-/s2
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n/an/an/a 1.30E+3n/an/an/an/an/a



Tensha Therapeutics, Inc.

US Patent




US Patent US10124009 (2018)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q26975MC
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 Isoform C


(Homo sapiens (Human))
BDBM298346
PNG
(US10124009, Compound 1)
Show SMILES Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)OC1CCC(O)CC1)c1nnc(C)n-21)c1ccc(Cl)cc1
Show InChI InChI=1/C25H27ClN4O3S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)27-20(24-29-28-15(3)30(24)25)12-21(32)33-19-10-8-18(31)9-11-19/h4-7,18-20,31H,8-12H2,1-3H3/t18?,19?,20-/s2
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n/an/an/a 1.50E+3n/an/an/an/an/a



Tensha Therapeutics, Inc.

US Patent




US Patent US10124009 (2018)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q26975MC
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 Isoform C


(Homo sapiens (Human))
BDBM298347
PNG
(US10124009, Compound 2)
Show SMILES CC(O)COC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1
Show InChI InChI=1/C22H23ClN4O3S/c1-11(28)10-30-18(29)9-17-21-26-25-14(4)27(21)22-19(12(2)13(3)31-22)20(24-17)15-5-7-16(23)8-6-15/h5-8,11,17,28H,9-10H2,1-4H3/t11?,17-/s2
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n/an/an/a 1.90E+3n/an/an/an/an/a



Tensha Therapeutics, Inc.

US Patent




US Patent US10124009 (2018)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q26975MC
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 Isoform C


(Homo sapiens (Human))
BDBM298351
PNG
(US10124009, Compound 7)
Show SMILES Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)OC\C(Br)=C(/Br)CO)c1nnc(C)n-21)c1ccc(Cl)cc1
Show InChI InChI=1/C23H21Br2ClN4O3S/c1-11-12(2)34-23-20(11)21(14-4-6-15(26)7-5-14)27-18(22-29-28-13(3)30(22)23)8-19(32)33-10-17(25)16(24)9-31/h4-7,18,31H,8-10H2,1-3H3/b17-16+/t18-/s2
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n/an/an/a 2.10E+3n/an/an/an/an/a



Tensha Therapeutics, Inc.

US Patent




US Patent US10124009 (2018)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q26975MC
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 Isoform C


(Homo sapiens (Human))
BDBM50365262
PNG
( (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10124009, C...)
Show SMILES Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1
Show InChI InChI=1/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/s2
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n/an/an/a 3.80E+3n/an/an/an/an/a



Tensha Therapeutics, Inc.

US Patent




US Patent US10124009 (2018)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q26975MC
More data for this
Ligand-Target Pair
BET bromodomain 4 (BRD4)


(Homo sapiens (Human))
BDBM205431
PNG
((6S+2S)-PEG1 (7))
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1/C43H42Cl2N10O5S2/c1-21-23(3)61-42-34(21)36(26-7-11-28(44)12-8-26)48-30(39-52-50-24(4)54(39)42)19-32(56)46-15-17-60-18-16-47-41(58)38-22(2)35-37(27-9-13-29(45)14-10-27)49-31(20-33(57)59-6)40-53-51-25(5)55(40)43(35)62-38/h7-14,30-31H,15-20H2,1-6H3,(H,46,56)(H,47,58)/t30-,31-/s2
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0.00780n/an/an/an/an/an/an/an/a



Dana-Farber Cancer Institute Inc



Assay Description
Refer to DiscoverX


Nat Chem Biol 12: 1089-1096 (2016)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
BET bromodomain 4 (BRD4)


(Homo sapiens (Human))
BDBM205453
PNG
(MTI (35))
Show SMILES Cc1sc-2c(c1C)C(=NC(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]1N=C(c3c(C)c(C)sc3-n3c(C)nnc13)c1ccc(Cl)cc1)c1nnc(C)n-21)c1ccc(Cl)cc1
Show InChI InChI=1/C54H66Cl2N10O9S2/c1-33-35(3)76-53-47(33)49(39-7-11-41(55)12-8-39)59-43(51-63-61-37(5)65(51)53)31-45(67)57-15-17-69-19-21-71-23-25-73-27-29-75-30-28-74-26-24-72-22-20-70-18-16-58-46(68)32-44-52-64-62-38(6)66(52)54-48(34(2)36(4)77-54)50(60-44)40-9-13-42(56)14-10-40/h7-14,43-44H,15-32H2,1-6H3,(H,57,67)(H,58,68)/t43-,44?/s2
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0.0620n/an/an/an/an/an/an/an/a



Dana-Farber Cancer Institute Inc



Assay Description
Refer to DiscoverX


Nat Chem Biol 12: 1089-1096 (2016)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
BET bromodomain 4 (BRD4)


(Homo sapiens (Human))
BDBM205429
PNG
( (R)-JQ1 (3) | US10407441, Compound (R)-JQ1 | US93...)
Show SMILES Cc1nnc2[C@@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1
Show InChI InChI=1/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/s2
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n/an/a 7.76E+3n/an/an/an/a7.525



Dana-Farber Cancer Institute Inc



Assay Description
Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150...


Nat Chem Biol 12: 1089-1096 (2016)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
BET bromodomain 4 (BRD4)


(Homo sapiens (Human))
BDBM50380682
PNG
(CHEMBL2017291 | I-BET151 (16))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/s2
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n/an/a 29.4n/an/an/an/a7.525



Dana-Farber Cancer Institute Inc



Assay Description
Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150...


Nat Chem Biol 12: 1089-1096 (2016)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)